GENERAL INFO

Title: 000266758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -508.827251740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3342 2.1843 0.0003 2.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8268 -47.1094 -60.2492 -4.1265 0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -508.827252232 Eh
Zero-point correction 0.127704 Eh
Thermal correction to Energy 0.137468 Eh
Thermal correction to Enthalpy 0.138412 Eh
Thermal correction to Gibbs Free Energy 0.092055 Eh
Sum of electronic and zero-point Energies -508.699548 Eh
Sum of electronic and thermal Energies -508.689784 Eh
Sum of electronic and thermal Enthalpies -508.688840 Eh
Sum of electronic and thermal Free Energies -508.735197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3876 -2.1506 0.0003 2.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9143 -47.2772 -60.2493 -4.1204 -0.0012 0.0010

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